Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMSP01080018
Common NameCalicogorgin A
Systematic Name-
Synonyms-
Exact Mass
379.3086 (neutral)    Calculate m/z:
FormulaC23H41NO3
CategorySphingolipids [SP]
Main ClassSphingoid bases [SP01]
Sub ClassSphingoid base analogs [SP0108]
PubChem CID42608354
InChIKeyXCZMLTPOPVHWAU-FQEVSTJZSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C23H41NO3/c1-5-14-22-18(2)19(3)23(27-22)16-13-11-9-7-6-8-10-12-15-21(26)20(17-25)24-4/h20,24-25H,5-17H2,1-4H3/t20-/m0/s1
Click to highlight InChI
SMILES
C(CC)C1=C(C)C(C)=C(CCCCCCCCCCC(=O)[C@@H](NC)CO)O1
Click to highlight SMILES
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms27Rings1Aromatic Rings1Rotatable Bonds16
 van der Waals
Molecular Volume
412.65Topological Polar
Surface Area
62.47Hydrogen
Bond Donors
2Hydrogen
Bond Acceptors
3
 logP5.62Molar
Refractivity
113.38